Molecule card · MolClass #18874

361

361: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 18874
InChIKey: UITWWRDFBNHSNL-YOCDBZGTSA-N
Canonical SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C29H48N6O8/c1-4-17(3)24(28(41)32-20(5-2)29(42)43)35-27(40)22(11-7-9-15-31)34-26(39)21(10-6-8-14-30)33-25(38)19-16-18(36)12-13-23(19)37/h12-13,16-17,20-22,24,36-37H,4-11,14-15,30-31H2,1-3H3,(H,32,41)(H,33,38)(H,34,39)(H,35,40)(H,42,43)/t17?,20?,21-,22-,24-/m0/s1
Stored Murcko scaffold: c1ccccc1

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 24; CDK 2.12 · 2026-08-19
Topological polar surface area: 246.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 608.728 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.359; CDK 2.12 · 2026-08-19

Saved model predictions

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 361